(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone

C13H17NO2S — CID 84594199

IUPAC(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCSCC1CCCN1C(=O)c1ccccc1O
InChIInChI=1S/C13H17NO2S/c1-17-9-10-5-4-8-14(10)13(16)11-6-2-3-7-12(11)15/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyBKKHOQRKUAIIIZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.36
Rot. Bonds3

About (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone

(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 84594199) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
PubChem CID84594199
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCSCC1CCCN1C(=O)c1ccccc1O
InChIInChI=1S/C13H17NO2S/c1-17-9-10-5-4-8-14(10)13(16)11-6-2-3-7-12(11)15/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyBKKHOQRKUAIIIZ-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylazepan-1-yl)-(2-hydroxyphenyl)methanone
CID 112692526
(2-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83056508
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
(2,4-dihydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261819
(2,4-dihydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030278
(2-ethylpyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55137776
[2-(bromomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 80678439
2-[(2S)-1-(2-hydroxy-4-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 129366358
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone (CID 84594199) is (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone is CSCC1CCCN1C(=O)c1ccccc1O.
What is the InChIKey of (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BKKHOQRKUAIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-17-9-10-5-4-8-14(10)13(16)11-6-2-3-7-12(11)15/h2-3,6-7,10,15H,4-5,8-9H2,1H3.
What are the key properties of (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone?
(2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 251.35 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 84594199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).